(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

C39H40N4O15S3-2 — CID 23596644

About (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 23596644) has the molecular formula C39H40N4O15S3-2 and a molecular weight of 900.96 g/mol. Its IUPAC name is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 23596644
• Molecular Formula: C39H40N4O15S3-2
• Molecular Weight: 900.96 g/mol
• Exact Mass: 900.17
• IUPAC Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: CC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C39H42N4O15S3/c1-38(2)26-17-22(60(52,53)54)10-12-28(26)41(16-8-6-7-9-35(47)58-43-33(45)14-15-34(43)46)30(38)19-24-36(48)25(37(24)49)20-31-39(3,4)27-18-23(61(55,56)57)11-13-29(27)42(31)21-32(44)40-59(5,50)51/h10-13,17-20H,6-9,14-16,21H2,1-5H3,(H3-,40,44,48,49,52,53,54,55,56,57)/p-2
• InChIKey: RPTCSHDMALAETB-UHFFFAOYSA-L
• XLogP: 0.92
• TPSA: 287.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.96
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (CID 23596644) is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(/C=C2\C(=O)C(/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is RPTCSHDMALAETB-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H42N4O15S3/c1-38(2)26-17-22(60(52,53)54)10-12-28(26)41(16-8-6-7-9-35(47)58-43-33(45)14-15-34(43)46)30(38)19-24-36(48)25(37(24)49)20-31-39(3,4)27-18-23(61(55,56)57)11-13-29(27)42(31)21-32(44)40-59(5,50)51/h10-13,17-20H,6-9,14-16,21H2,1-5H3,(H3-,40,44,48,49,52,53,54,55,56,57)/p-2.

What are the key properties of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 900.96 g/mol, XLogP of 0.92, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 23596644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).